3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile

C14H15N3O2 — CID 43558115

IUPAC3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
SMILESCCC(C)C1NC(=O)N(c2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O2/c1-3-9(2)12-13(18)17(14(19)16-12)11-6-4-5-10(7-11)8-15/h4-7,9,12H,3H2,1-2H3,(H,16,19)
InChIKeyBQWUYAAGHMNEAJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.03
Rot. Bonds3

About 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile

3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile (PubChem CID 43558115) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
PubChem CID43558115
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile
SMILESCCC(C)C1NC(=O)N(c2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H15N3O2/c1-3-9(2)12-13(18)17(14(19)16-12)11-6-4-5-10(7-11)8-15/h4-7,9,12H,3H2,1-2H3,(H,16,19)
InChIKeyBQWUYAAGHMNEAJ-UHFFFAOYSA-N
XLogP2.03
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile?
The IUPAC name of 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile (CID 43558115) is 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile?
The canonical SMILES for 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile is CCC(C)C1NC(=O)N(c2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile?
The InChIKey is BQWUYAAGHMNEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-3-9(2)12-13(18)17(14(19)16-12)11-6-4-5-10(7-11)8-15/h4-7,9,12H,3H2,1-2H3,(H,16,19).
What are the key properties of 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile?
3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)benzonitrile is sourced from PubChem (CID 43558115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).